methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate

C19H18ClNO4 — CID 110356123

IUPACmethyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCCC(=O)c2ccccc2)c1
InChIInChI=1S/C19H18ClNO4/c1-25-19(24)14-10-11-15(20)16(12-14)21-18(23)9-5-8-17(22)13-6-3-2-4-7-13/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,21,23)
InChIKeyJBJFENAFVSBQAF-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.12
Rot. Bonds7

About methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate

methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate (PubChem CID 110356123) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
PubChem CID110356123
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Namemethyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCCC(=O)c2ccccc2)c1
InChIInChI=1S/C19H18ClNO4/c1-25-19(24)14-10-11-15(20)16(12-14)21-18(23)9-5-8-17(22)13-6-3-2-4-7-13/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,21,23)
InChIKeyJBJFENAFVSBQAF-UHFFFAOYSA-N
XLogP4.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-acetyl-2-chlorophenyl)-5-oxo-5-phenylpentanamide
CID 108807598
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
methyl 4-chloro-3-[[4-(3-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110424495
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
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CID 60849231
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110
methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate
CID 109037585
methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate
CID 109036221
methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate
CID 31525526
methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate
CID 84549620
methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999940

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate (CID 110356123) is methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CCCC(=O)c2ccccc2)c1.
What is the InChIKey of methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate?
The InChIKey is JBJFENAFVSBQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-25-19(24)14-10-11-15(20)16(12-14)21-18(23)9-5-8-17(22)13-6-3-2-4-7-13/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,21,23).
What are the key properties of methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate?
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate has a molecular weight of 359.81 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate is sourced from PubChem (CID 110356123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).